Gaussian 09 GINC-KIMIK2034 CBGUSER 000052611 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.18799999999987 1 1 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17052.inp" -scrdir="/scratch/" chk=000052611.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 3 6 7 9 20 21 5 6 10 8 11 22 8 23 24 12 13 25 14 26 15 16 14 27 28 17 29 18 30 19 31 19 32 33 1.2288 1.4606 1.3394 1.338 1.5101 1.0954 1.0954 1.4119 1.3962 1.4035 1.4003 1.4046 1.0845 1.3876 1.0836 1.0865 1.4917 1.3949 1.0878 1.3955 1.0879 1.3765 1.3765 1.3926 1.0861 1.0861 1.395 1.0838 1.3948 1.0855 1.3947 1.0862 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 6 2 2 2 9 9 20 5 5 6 4 4 8 2 2 4 2 2 8 5 5 7 1 1 3 4 4 13 5 5 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 9 20 21 20 21 21 6 10 10 8 11 11 4 22 22 8 23 23 7 24 24 3 12 12 13 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 118.7246 118.7051 122.5703 110.4952 107.7268 107.9204 110.658 110.6043 109.3475 118.4574 119.6789 121.8637 119.0887 119.1479 121.7634 120.3583 116.9709 122.6698 120.2044 117.6982 122.0964 119.3208 121.1796 119.4995 122.1787 119.2804 118.5408 120.4168 120.6228 118.9604 120.6071 120.5383 118.8547 118.6555 118.6359 122.7086 120.0569 119.9562 119.9869 120.0925 119.9302 119.9773 118.645 123.8536 117.5013 118.6392 122.5376 118.8232 119.9944 120.0386 119.967 120.0072 120.008 119.9848 120.0056 119.9961 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 20 20 21 21 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 2 2 23 23 1 1 3 3 4 4 25 25 5 5 26 26 9 9 16 16 9 9 15 15 10 10 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 20 21 9 20 21 4 22 4 22 8 23 8 23 1 12 1 12 1 12 8 11 8 11 2 22 2 22 13 25 13 25 7 24 7 24 14 26 14 26 5 24 5 24 15 16 15 16 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 89.9782 -149.0318 -31.0678 -89.9898 31.0002 148.9643 -179.9613 -0.3149 0.0054 179.6518 179.9606 0.3176 -0.006 -179.6491 -1.0545 179.0432 -120.2847 59.8129 118.3825 -61.5198 0.0093 179.9733 -179.954 0.01 -0.007 -179.6326 179.9555 0.3299 -0.0131 179.9764 -179.9752 0.0143 -0.01 179.8868 -179.9731 -0.0763 0.0009 -179.9873 179.9639 -0.0243 0.0083 -179.8902 179.6353 -0.2633 -179.9073 0.1102 -0.0021 -179.9846 0.0052 -179.9981 -179.9845 0.0122 -0.0089 179.9985 179.9795 -0.0131 -179.9841 0.0878 -0.0023 -179.9304 179.9924 -0.0164 0.0106 -179.9982 0.0058 179.9984 -179.9909 0.0017 -0.0009 -179.9811 179.9318 -0.0485 -0.0157 179.9881 179.9928 -0.0034 -0.0044 -179.9936 179.9758 -0.0133 0.0128 -179.998 -179.991 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8741 LenP2D= 28578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.30D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00554 0.00881 0.01784 0.01916 0.02019 0.02039 0.02048 0.02090 0.02094 0.02100 0.02155 0.02157 0.02158 0.02158 0.02160 0.02164 0.02173 0.02174 0.02205 0.02234 0.02253 0.02267 0.02290 0.02341 0.02367 0.02478 0.03474 0.05446 0.06769 0.09208 0.12967 0.14842 0.15865 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16017 0.16060 0.16109 0.21751 0.21995 0.22008 0.22061 0.22575 0.22810 0.23534 0.23673 0.24049 0.24342 0.24582 0.24779 0.25811 0.26345 0.32535 0.34034 0.34216 0.34840 0.35057 0.35098 0.35225 0.35255 0.35260 0.35263 0.35271 0.35321 0.35393 0.35553 0.35584 0.35779 0.37744 0.39753 0.41562 0.42533 0.42992 0.43833 0.44081 0.45099 0.45823 0.45827 0.46386 0.46525 0.47041 0.47275 0.49262 0.50082 0.54521 0.56345 0.89584 RFO step: Lambda=-1.09912464D-07. 1 2 0.00126626 0.00000083 0.00000036 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.38842 2.79865 2.57493 2.64292 2.96700 2.07931 2.08928 2.74275 2.67979 2.70830 2.71142 2.69510 2.06199 2.61352 2.06118 2.06603 2.79381 2.63790 2.06957 2.64578 2.06894 2.69446 2.69581 2.70741 2.06734 2.06837 2.66107 2.07102 2.65705 2.06867 2.67594 2.06800 2.67788 2.06793 2.06920 2.07610 2.08980 2.11063 1.92899 1.89769 1.91395 1.94199 1.89692 1.88369 2.07251 2.09396 2.11670 2.05538 2.07885 2.14896 2.11712 2.04394 2.12197 2.10374 2.03071 2.14872 2.10653 2.10184 2.07480 2.06510 2.16035 2.05726 2.08728 2.08982 2.10606 2.09216 2.08771 2.10331 2.14149 2.05677 2.08487 2.10253 2.09661 2.08404 2.11159 2.09135 2.08024 2.09591 2.11843 2.06879 2.09770 2.07116 2.11433 2.09481 2.09503 2.09334 2.09404 2.09454 2.09461 2.09902 2.09095 2.09322 1.09687 -3.04996 -0.99407 -1.92219 0.21416 2.27005 -3.05173 0.10838 -0.03417 3.12594 3.04714 -0.09980 0.03055 -3.11640 -0.26708 2.90638 -2.37728 0.79617 1.83408 -1.27564 -0.00212 3.13805 -3.13828 0.00189 0.01977 -3.14117 -3.12732 -0.00508 -0.00048 3.13438 -3.13650 -0.00165 -0.00110 3.13740 -3.14121 -0.00271 -0.00197 -3.14134 3.13812 -0.00125 -0.01264 3.13200 3.13468 -0.00386 -3.07208 0.05806 0.03576 -3.11728 -0.00085 3.13886 -3.13564 0.00407 0.00067 -3.13975 3.14002 -0.00040 3.13038 0.00057 0.00041 -3.12940 -3.13617 0.00720 -0.00564 3.13773 0.00077 3.14121 -3.13895 0.00149 0.00525 -3.13702 3.13539 -0.00687 0.00518 -3.13693 -3.13824 0.00283 -0.00575 3.13674 3.13651 -0.00419 0.00051 3.14121 -3.14056 0.00014 -0.00009 -0.00005 -0.00001 0.00007 0.00007 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00031 -0.00010 0.00016 0.00033 0.00000 -0.00003 -0.00018 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00021 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0.00005 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00009 0.00009 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00006 0.00005 0.00004 0.00004 -0.00006 0.00004 -0.00001 0.00003 0.00007 -0.00002 0.00007 0.00001 0.00000 0.00000 0.00001 0.00000 0.00013 0.00005 0.00000 0.00005 0.00000 -0.00007 -0.00007 -0.00001 0.00001 0.00001 0.00008 0.00005 0.00008 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00003 0.00015 0.00011 -0.00029 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00018 0.00012 -0.00031 -0.00001 0.00008 -0.00007 -0.00001 0.00004 -0.00004 -0.00017 0.00005 0.00012 0.00001 -0.00009 0.00008 0.00000 -0.00007 0.00007 -0.00005 0.00005 0.00000 -0.00006 0.00016 -0.00010 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00063 -0.00088 -0.00072 -0.00107 -0.00131 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0.00025 0.00030 -0.00080 0.00001 0.00011 0.00002 0.00003 -0.00005 0.00003 0.00004 -0.00007 0.00003 0.00008 -0.00012 0.00002 -0.00007 0.00005 -0.00002 0.00001 0.00001 0.00028 0.00006 -0.00034 -0.00003 0.00007 -0.00004 -0.00004 0.00009 -0.00005 -0.00020 0.00008 0.00013 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00007 -0.00002 -0.00008 0.00014 -0.00007 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00102 -0.00176 -0.00131 -0.00178 -0.00252 -0.00206 -0.00018 -0.00010 0.00059 0.00067 0.00023 0.00006 -0.00056 -0.00073 0.00137 0.00106 0.00150 0.00118 0.00183 0.00152 -0.00035 -0.00018 -0.00028 -0.00012 -0.00012 -0.00021 -0.00019 -0.00027 0.00007 0.00003 0.00013 0.00009 0.00037 0.00042 0.00020 0.00025 0.00008 0.00011 0.00026 0.00028 0.00007 0.00002 0.00025 0.00021 -0.00064 -0.00049 -0.00031 -0.00015 0.00002 0.00000 0.00006 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00009 -0.00013 -0.00024 0.00002 -0.00004 0.00016 0.00011 -0.00005 -0.00006 -0.00003 -0.00004 0.00000 0.00001 0.00011 0.00012 -0.00006 -0.00009 -0.00001 -0.00003 0.00010 0.00004 0.00009 0.00004 -0.00007 -0.00001 -0.00004 0.00001 2.38827 2.79839 2.57487 2.64312 2.96727 2.07935 2.08925 2.74260 2.67988 2.70827 2.71149 2.69509 2.06198 2.61348 2.06118 2.06602 2.79394 2.63794 2.06956 2.64583 2.06893 2.69433 2.69574 2.70739 2.06734 2.06837 2.66113 2.07104 2.65708 2.06865 2.67594 2.06800 2.67791 2.06793 2.06920 2.07631 2.08975 2.11056 1.92912 1.89794 1.91426 1.94119 1.89693 1.88380 2.07253 2.09400 2.11665 2.05541 2.07889 2.14889 2.11716 2.04402 2.12185 2.10376 2.03065 2.14876 2.10652 2.10185 2.07482 2.06538 2.16041 2.05692 2.08726 2.08988 2.10603 2.09212 2.08780 2.10326 2.14129 2.05685 2.08500 2.10253 2.09658 2.08407 2.11158 2.09133 2.08027 2.09587 2.11850 2.06876 2.09762 2.07130 2.11426 2.09479 2.09504 2.09335 2.09405 2.09455 2.09458 2.09902 2.09098 2.09319 1.09586 -3.05172 -0.99538 -1.92397 0.21164 2.26798 -3.05191 0.10828 -0.03359 3.12661 3.04737 -0.09975 0.02999 -3.11713 -0.26571 2.90743 -2.37579 0.79736 1.83591 -1.27412 -0.00247 3.13787 -3.13857 0.00177 0.01965 -3.14138 -3.12751 -0.00535 -0.00041 3.13440 -3.13637 -0.00155 -0.00073 3.13782 -3.14101 -0.00246 -0.00189 -3.14123 3.13838 -0.00097 -0.01257 3.13203 3.13493 -0.00366 -3.07272 0.05757 0.03545 -3.11743 -0.00083 3.13886 -3.13558 0.00411 0.00067 -3.13975 3.14000 -0.00042 3.13040 0.00048 0.00027 -3.12965 -3.13615 0.00716 -0.00548 3.13784 0.00072 3.14115 -3.13898 0.00145 0.00525 -3.13700 3.13550 -0.00675 0.00511 -3.13702 -3.13824 0.00280 -0.00565 3.13678 3.13660 -0.00415 0.00045 3.14120 -3.14060 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.005927 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555911e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 3 6 7 9 20 21 5 6 10 8 11 22 8 23 24 12 13 25 14 26 15 16 14 27 28 17 29 18 30 19 31 19 32 33 1.2639 1.481 1.3626 1.3986 1.5701 1.1003 1.1056 1.4514 1.4181 1.4332 1.4348 1.4262 1.0912 1.383 1.0907 1.0933 1.4784 1.3959 1.0952 1.4001 1.0948 1.4258 1.4266 1.4327 1.094 1.0945 1.4082 1.0959 1.4061 1.0947 1.416 1.0943 1.4171 1.0943 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 6 2 2 2 9 9 20 5 5 6 4 4 8 2 2 4 2 2 8 5 5 7 1 1 3 4 4 13 5 5 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 7 9 20 21 20 21 21 6 10 10 8 11 11 4 22 22 8 23 23 7 24 24 3 12 12 13 25 25 14 26 26 15 16 16 14 27 27 13 28 28 17 29 29 18 30 30 19 31 31 19 32 32 18 33 33 118.952 119.7367 120.93 110.5228 108.7297 109.6614 111.2675 108.6854 107.9273 118.7463 119.9751 121.2779 117.7647 119.1092 123.1261 121.3021 117.1091 121.58 120.5355 116.3514 123.1124 120.6956 120.4268 118.8775 118.3217 123.7789 117.8722 119.5925 119.7377 120.6686 119.8718 119.6172 120.5108 122.6984 117.8444 119.454 120.466 120.1269 119.407 120.9852 119.8258 119.189 120.0869 121.377 118.5328 120.1893 118.6687 121.1419 120.0237 120.0365 119.9397 119.9795 120.0082 120.0123 120.2652 119.8024 119.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 20 20 21 21 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 2 2 23 23 1 1 3 3 4 4 25 25 5 5 26 26 9 9 16 16 9 9 15 15 10 10 27 27 12 12 29 29 12 12 30 30 15 15 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 20 21 9 20 21 4 22 4 22 8 23 8 23 1 12 1 12 1 12 8 11 8 11 2 22 2 22 13 25 13 25 7 24 7 24 14 26 14 26 5 24 5 24 15 16 15 16 14 27 14 27 13 28 13 28 17 29 17 29 18 30 18 30 11 28 11 28 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 62.8463 -174.7498 -56.9561 -110.1335 12.2704 130.0641 -174.8512 6.2097 -1.958 179.103 174.5884 -5.7183 1.7504 -178.5564 -15.3027 166.5231 -136.2084 45.6174 105.0853 -73.0889 -0.1215 179.7971 -179.8105 0.1082 1.1329 -179.9757 -179.1824 -0.2909 -0.0273 179.5866 -179.7082 -0.0943 -0.0629 179.7596 -179.978 -0.1555 -0.113 -179.9856 179.801 -0.0716 -0.7242 179.4506 179.604 -0.2212 -176.0175 3.3268 2.0488 -178.607 -0.0488 179.8433 -179.659 0.2331 0.0385 -179.8947 179.91 -0.0232 179.3575 0.0326 0.0234 -179.3015 -179.6894 0.4126 -0.3231 179.7788 0.0444 179.978 -179.8485 0.0851 0.3007 -179.7378 179.6446 -0.3939 0.2967 -179.7331 -179.8078 0.1624 -0.3295 179.7218 179.7089 -0.2398 0.0294 179.9781 -179.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.696024 0.000000 2.401419 1.460577 0.000000 4.233754 2.373480 3.704563 0.000000 4.652528 2.747208 4.207781 1.411917 0.000000 3.258439 1.339384 2.409897 1.396155 2.412755 0.000000 3.271388 1.337969 2.408457 2.766361 2.406117 2.348097 0.000000 4.236157 2.362963 3.694060 2.424226 1.400330 2.757984 1.387593 0.000000 1.228810 2.440932 1.510092 4.438637 4.942787 3.211214 3.210061 4.428811 0.000000 5.237077 3.664737 4.856419 1.403483 2.434257 2.447005 4.169842 3.706675 5.505064 0.000000 5.901057 4.151626 5.612195 2.428629 1.404588 3.694303 3.705065 2.450424 6.301077 2.790971 0.000000 2.351210 3.827532 2.580330 5.871070 6.421565 4.577805 4.565417 5.852189 1.491710 6.871194 7.788294 0.000000 6.365560 4.801939 6.106375 2.428547 2.808896 3.716136 5.023323 4.209061 6.743889 1.394900 2.415705 8.155205 0.000000 6.649038 4.995637 6.421417 2.802979 2.432327 4.198877 4.838006 3.722288 7.082969 2.414760 1.395491 8.556574 1.392626 0.000000 3.574213 4.320242 2.875749 6.472128 7.055006 5.106482 5.086223 6.446471 2.467649 7.472935 8.456262 1.376503 8.799802 9.233171 0.000000 2.755757 4.907574 3.831225 6.773162 7.302516 5.568977 5.558606 6.756034 2.467403 7.700711 8.608361 1.376509 8.941036 9.344937 2.416045 0.000000 4.732848 5.714978 4.269919 7.846503 8.447287 6.472967 6.449204 7.817226 3.746728 8.804858 9.847404 2.383626 10.147401 10.614708 1.394964 2.789823 0.000000 4.149421 6.170748 4.963702 8.096373 8.654876 6.843493 6.827757 8.074234 3.746362 8.998748 9.978129 2.383414 10.269892 10.711863 2.789619 1.394795 2.415871 0.000000 4.961841 6.508921 5.139565 8.567189 9.160836 7.230219 7.208639 8.539594 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AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723021 0.000000 2.438327 1.480983 0.000000 3.817048 2.423934 3.769163 0.000000 4.619195 2.826224 4.303486 1.451403 0.000000 2.767481 1.362596 2.450244 1.418082 2.469260 0.000000 3.710718 1.398572 2.490797 2.818542 2.448957 2.402434 0.000000 4.540861 2.415410 3.763596 2.470932 1.434819 2.801927 1.383015 0.000000 1.263897 2.507746 1.570068 4.314778 5.005095 3.037280 3.506070 4.634912 0.000000 4.584467 3.734324 4.932923 1.433173 2.497819 2.485014 4.251701 3.787829 5.279439 0.000000 5.860069 4.251909 5.728792 2.480837 1.426185 3.766964 3.769518 2.515803 6.367481 2.861259 0.000000 2.420946 3.858508 2.611740 5.790759 6.447064 4.487865 4.727949 5.951194 1.478420 6.725917 7.815025 0.000000 5.805454 4.869000 6.181892 2.445090 2.848003 3.749277 5.091212 4.281437 6.554219 1.395917 2.465404 8.015096 0.000000 6.351887 5.074216 6.513968 2.830101 2.446074 4.247871 4.894329 3.780182 7.019359 2.455455 1.400085 8.493319 1.432702 0.000000 3.710673 4.432929 2.988973 6.631598 7.197508 5.271354 5.185376 6.526882 2.548789 7.660742 8.609586 1.425847 8.966795 9.385859 0.000000 2.856020 4.983140 3.912160 6.617616 7.326193 5.416747 5.833702 6.941770 2.488166 7.399973 8.616671 1.426563 8.650652 9.195514 2.463436 0.000000 4.874932 5.837192 4.396986 8.016636 8.585065 6.655817 6.541224 7.884227 3.827746 9.010483 9.990775 2.455425 10.325061 10.765289 1.408176 2.833358 0.000000 4.261221 6.262429 5.067117 8.003654 8.690541 6.770222 7.062064 8.227054 3.786711 8.789605 9.994293 2.455474 10.051249 10.598168 2.834861 1.406052 2.456825 0.000000 5.095236 6.621881 5.262547 8.620581 9.249998 7.302657 7.366390 8.642308 4.309022 9.512828 10.615916 2.831520 10.813964 11.314525 2.446145 2.444650 1.416047 1.417072 0.000000 3.245785 2.109629 1.100322 4.533090 4.779364 3.346862 2.545265 3.926580 2.220155 5.810763 6.186700 2.821741 6.977919 7.135431 2.792556 4.188112 4.128522 5.171154 5.147457 0.000000 3.051450 2.125439 1.105601 4.103630 4.832562 2.732185 3.266797 4.457170 2.190825 5.101961 6.232981 2.974743 6.413053 6.892955 3.102197 4.290109 4.446056 5.341015 5.404926 1.783809 0.000000 2.583983 2.098172 2.599940 2.195960 3.474489 1.091157 3.370815 3.891724 2.894743 2.749506 4.670281 4.237234 4.136732 4.921662 5.062595 5.075142 6.387622 6.397558 6.961493 3.658346 2.561872 0.000000 4.151378 2.121303 2.637808 3.906990 3.458667 3.358251 1.090730 2.179576 3.682929 5.339799 4.688582 4.643258 6.170039 5.896368 4.872314 5.802668 6.144925 6.900717 7.048054 2.218933 3.468585 4.216628 0.000000 5.457927 3.398040 4.626438 3.472731 2.200654 3.894674 2.137399 1.093296 5.504408 4.689569 2.779309 6.730479 4.955094 4.169269 7.226068 7.710000 8.535936 8.944680 9.313262 4.588339 5.363015 4.983787 2.507240 0.000000 4.494781 4.083590 5.038862 2.193281 3.489207 2.725193 4.885655 4.662139 5.225837 1.095168 3.956412 6.591767 2.169685 3.453440 7.553555 7.180538 8.850163 8.534824 9.286868 6.028237 5.043464 2.534494 5.943044 5.636617 0.000000 6.620211 4.904073 6.362015 3.474841 2.185407 4.650530 4.137551 2.762680 7.056986 3.956073 1.094835 8.459398 3.459825 2.171491 9.191282 9.280569 10.555030 10.629587 11.209706 6.665146 6.940286 5.624610 4.887700 2.576318 5.051226 0.000000 6.554914 5.847151 7.091820 3.441492 3.941752 4.643061 6.160570 5.375403 7.374062 2.162955 3.446215 8.806339 1.093991 2.188294 9.799027 9.358710 11.132554 10.747215 11.563163 7.945073 7.246267 4.852240 7.244435 6.032282 2.503630 4.350569 0.000000 7.389468 6.146201 7.595322 3.924503 3.439136 5.342361 5.876909 4.674237 8.089604 3.436830 2.163933 9.559666 2.186362 1.094534 10.464418 10.228451 11.840993 11.631384 12.374073 8.187818 7.980775 5.998713 6.836457 4.886090 4.345730 2.500325 2.503658 0.000000 4.071015 4.075642 2.628298 6.391797 6.878345 5.037130 4.750025 6.126833 2.812102 7.495865 8.301892 2.204846 8.785563 9.139034 1.095937 3.467238 2.158325 3.930539 3.429538 2.213132 2.593821 4.924152 4.362716 6.792184 7.456829 8.845515 9.657977 10.217077 0.000000 2.510927 5.032252 4.226384 6.315110 7.064495 5.254032 5.889708 6.839951 2.664932 6.966035 8.264133 2.175274 8.154188 8.738381 3.447704 1.094692 3.927854 2.183426 3.445075 4.674531 4.688003 4.899784 6.012405 7.631372 6.724258 8.959367 8.801066 9.733693 4.365880 0.000000 5.842247 6.482635 5.025023 8.750543 9.266103 7.379472 7.111519 8.484177 4.717853 9.787296 10.683211 3.448203 11.103701 11.507818 2.173306 3.927667 1.094338 3.447000 2.179352 4.606664 4.964757 7.139606 6.613994 9.082133 9.645729 11.208476 11.932463 12.585909 2.479494 5.022180 0.000000 4.919417 7.149948 6.039184 8.728895 9.437452 7.561086 7.943220 9.040618 4.658342 9.424791 10.687844 3.447899 10.649237 11.228975 3.929147 2.171060 3.447303 1.094302 2.181025 6.194716 6.336866 7.155495 7.821379 9.751894 9.129010 11.331040 11.289533 12.234059 5.024770 2.519492 4.349240 0.000000 6.167420 7.703519 6.329477 9.715220 10.337839 8.394266 8.419785 9.703869 5.403917 10.597220 11.702755 3.926493 11.900721 12.406772 3.436225 3.435542 2.178400 2.180722 1.094975 6.160740 6.433284 8.035280 8.051859 10.346237 10.349205 12.282746 12.638536 13.464344 4.327131 4.351240 2.506437 2.510795 0.000000 1.2898595 0.1533504 0.1443841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8725 LenP2D= 28411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.623047395807 -784.458673471800 0.164373924007 -784.804271374258 -0.345597902458 -784.858060675623 -0.053789301365 -784.896376368024 -0.038315692401 -784.905147955027 -0.008771587003 -784.906154268085 -0.001006313057 -784.906248569094 -0.000094301009 -784.906265508045 -0.000016938952 -784.906270735296 -0.000005227250 -784.906269899382 0.000000835913 -784.906271147976 -0.000001248594 -784.906271151140 -0.000000003164 -784.906271169638 -0.000000018498 -784.906271171084 -0.000000001445 -784.906271171121 -0.000000000037 -784.906271171145 -0.000000000025 -784.906271171189 -0.000000000043 -784.906271171 18 7.823655725021e+02 -4.324149295271e+03 1.498596200574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68393600e+00 5.16739304e-01 1.28426350e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034737214 -0.009102011 -0.038044823 0.016871069 -0.019600986 0.020605171 -0.004108313 0.004214857 0.011059614 0.007930544 -0.012431072 0.005591331 -0.015551890 0.011868555 -0.008097181 0.000463816 -0.012344443 0.001149725 -0.021811572 0.038449816 -0.021284777 0.018193075 0.014874835 -0.001117303 0.044712901 -0.002829777 0.005554259 -0.012886582 -0.020703899 0.004281467 -0.019533083 0.002338388 -0.005298658 -0.053548224 0.008280198 0.006801539 0.012129250 -0.022007489 0.010636061 -0.008313888 0.022050584 -0.009628704 0.021511510 0.005848349 0.025573605 0.020449624 -0.010508680 -0.025216512 0.004125283 0.004324118 0.014895922 0.004171930 -0.004500052 -0.012385917 0.013214476 -0.000610620 0.002619098 0.004365033 0.002431287 0.004222712 0.004266991 -0.000641847 0.005142046 0.001139045 -0.004995469 0.002039804 0.003286908 0.003300026 -0.000525613 -0.001010034 0.003593071 -0.001413877 0.003483027 -0.003685997 0.001970804 0.000193872 0.004994721 -0.001723345 -0.002494689 -0.004639640 0.000915362 -0.005228479 0.000695384 -0.001573412 -0.006066982 0.002141510 0.004305529 -0.007290075 -0.000005431 -0.002565235 0.002932447 0.001316997 0.004997470 0.003176571 -0.001746207 -0.004331106 0.005963653 -0.000369079 0.000844942 0.053548224 0.013737006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.928587509853 -784.928651427166 -0.000063917312 -784.928650746735 0.000000680431 -784.928756589951 -0.000105843216 -784.928755956106 0.000000633845 -784.928757013565 -0.000001057458 -784.928757129917 -0.000000116352 -784.928757174801 -0.000000044884 -784.928757175095 -0.000000000293 -784.928757175200 -0.000000000106 -784.928757175199 0.000000000001 -784.928757175 11 7.809727029988e+02 -4.289469960255e+03 1.482290219230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13256 0.85910 0.97879 0.87623 1.24829 1.03665 1.07406 0.36200 0.31580 0.31002 1.15925 0.83099 0.84053 0.67913 0.99876 1.01028 1.06375 0.10350 0.03917 0.34417 1.17427 0.81408 0.73212 0.72656 0.73871 0.97465 0.94478 0.04889 0.19123 0.15722 1.17431 0.81380 0.75352 0.48030 0.89749 0.92965 0.79845 -0.10668 -0.24175 0.16744 1.17438 0.81382 0.76104 0.43752 0.92231 0.90524 0.77074 -0.09513 -0.23354 0.16152 1.17442 0.81393 0.77262 0.52130 0.91770 0.88869 0.76270 0.04923 0.16099 0.17836 1.17438 0.81416 0.76692 0.46204 0.94543 0.84365 0.80292 0.09286 0.08031 0.19130 1.17436 0.81397 0.75493 0.58083 0.90389 0.95220 0.76693 0.04403 0.11856 0.20384 1.17463 0.81376 0.79275 0.35477 0.92921 0.75004 0.78110 0.03864 0.12120 0.10760 1.17439 0.81399 0.75682 0.57255 0.91557 0.92769 0.76405 0.09195 0.11764 0.21213 1.17438 0.81402 0.75546 0.56263 0.89379 0.95122 0.76927 0.07059 0.16606 0.20899 1.17433 0.81390 0.75081 0.46115 0.87952 0.85047 0.88699 -0.11548 0.07219 -0.07364 1.17443 0.81411 0.76096 0.54843 0.91330 0.93878 0.74503 0.03753 0.09456 0.18614 1.17447 0.81408 0.76443 0.55012 0.94410 0.90800 0.73258 0.15153 -0.04000 0.19892 1.17439 0.81399 0.75372 0.57510 0.93323 0.80760 0.86627 0.03053 0.19847 0.16392 1.17442 0.81400 0.75877 0.56229 0.93699 0.79539 0.86384 0.07187 0.18257 0.16171 1.17441 0.81410 0.75629 0.54068 0.91833 0.81319 0.87506 0.02500 0.18320 0.13689 1.17442 0.81413 0.75810 0.53999 0.92119 0.80949 0.87409 0.00111 0.17908 0.14288 1.17447 0.81410 0.76486 0.54218 0.96010 0.77871 0.84276 0.14533 0.12706 0.05041 0.50819 0.23238 0.50323 0.20090 0.50888 0.18384 0.51017 0.21590 0.50716 0.21899 0.51051 0.22808 0.51053 0.22369 0.51062 0.22217 0.51078 0.22280 0.51857 0.24930 0.50888 0.20734 0.51262 0.23448 0.51206 0.22999 0.51206 0.22912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.193513 -0.069531 -0.502508 0.333490 0.382102 -0.239941 -0.173969 -0.313537 0.136292 -0.346786 -0.366424 0.299753 -0.213277 -0.198236 -0.317222 -0.321851 -0.237142 -0.214485 -0.199977 0.259421 0.295876 0.307274 0.273927 0.273851 0.261415 0.265780 0.267209 0.266429 0.232137 0.283778 0.252903 0.257952 0.258811 1.00000 -1.07763292e+00 8.02011654e-01 1.05266571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7391 2.0385 2.6756 4.3378 -20.3977 -89.1857 -104.0509 1.9529 6.7460 1.7471 50.8138 -17.9742 -32.8395 1.9529 6.7460 1.7471 -11.6767 21.3166 -8.9212 -49.6207 -23.5013 -50.9335 24.4747 2.1180 -3.8828 31.8467 -5447.3703 -713.6979 -423.1453 105.1055 142.7569 49.6566 -92.4787 -78.2212 -69.9016 -1366.2857 -1447.7512 -207.1155 71.9834 -17.8586 0.9876 0 -784.9287572 6.089E-9 3.956E-5 37.7787901,-13.3634136,-24.4153765,1.4519193,5.0155222,1.2989043 C01 [X(C17H14N1O1)] -1.1076543 0.8624437 0.9743962 @ 0.000070593 0.000046361 0.000046846 0.000096890 -0.000119038 -0.000005300 -0.000130494 0.000059165 0.000091102 -0.000074056 0.000026329 -0.000024269 0.000008544 -0.000077854 0.000010447 0.000038414 0.000026921 0.000016615 -0.000045218 0.000069842 -0.000015298 0.000017789 0.000033797 0.000000944 -0.000075239 -0.000075582 -0.000109005 0.000045925 0.000008114 0.000011900 0.000023901 0.000040492 -0.000002349 0.000129547 -0.000001547 0.000013332 -0.000029122 0.000016533 -0.000015102 -0.000009665 -0.000034907 0.000002961 -0.000096005 -0.000021354 -0.000026585 -0.000070243 0.000014822 0.000015556 0.000033988 0.000000939 0.000000080 0.000005889 -0.000004486 -0.000007799 0.000010784 0.000005719 0.000013626 0.000041344 -0.000005872 -0.000029365 0.000014423 -0.000001176 -0.000009052 -0.000016070 -0.000000451 0.000009054 0.000000708 -0.000000719 0.000011154 -0.000000198 -0.000001327 0.000004191 -0.000009017 -0.000003968 -0.000002507 -0.000006769 -0.000004883 -0.000006513 0.000004562 -0.000003628 0.000001421 0.000000856 0.000006757 -0.000004256 -0.000001077 0.000010169 0.000008404 0.000017651 -0.000003537 -0.000003949 -0.000002708 -0.000000500 0.000003290 0.000003156 -0.000001966 0.000001524 0.000000913 -0.000003165 -0.000001100 234.18799999999987 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052611 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 1 1 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17911.inp" -scrdir="/scratch/" chk=000052611-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000047 0.013510 0.005021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.105014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.2782585372 218 512 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723022 0.000000 2.438327 1.480983 0.000000 3.817049 2.423934 3.769163 0.000000 4.619194 2.826224 4.303486 1.451403 0.000000 2.767481 1.362596 2.450244 1.418083 2.469260 0.000000 3.710718 1.398572 2.490797 2.818543 2.448957 2.402434 0.000000 4.540861 2.415410 3.763597 2.470932 1.434819 2.801927 1.383015 0.000000 1.263898 2.507747 1.570068 4.314779 5.005095 3.037280 3.506071 4.634912 0.000000 4.584467 3.734324 4.932924 1.433173 2.497820 2.485015 4.251702 3.787829 5.279440 0.000000 5.860069 4.251909 5.728792 2.480837 1.426185 3.766965 3.769519 2.515803 6.367481 2.861259 0.000000 2.420946 3.858509 2.611740 5.790760 6.447064 4.487865 4.727949 5.951195 1.478420 6.725918 7.815025 0.000000 5.805454 4.869001 6.181892 2.445090 2.848003 3.749277 5.091212 4.281436 6.554220 1.395917 2.465404 8.015097 0.000000 6.351887 5.074216 6.513968 2.830100 2.446074 4.247871 4.894330 3.780182 7.019360 2.455455 1.400084 8.493319 1.432701 0.000000 3.710673 4.432929 2.988972 6.631598 7.197508 5.271353 5.185375 6.526881 2.548788 7.660742 8.609586 1.425847 8.966795 9.385859 0.000000 2.856020 4.983141 3.912160 6.617617 7.326193 5.416747 5.833702 6.941770 2.488166 7.399974 8.616671 1.426563 8.650652 9.195514 2.463436 0.000000 4.874933 5.837193 4.396987 8.016637 8.585065 6.655817 6.541224 7.884227 3.827746 9.010484 9.990776 2.455426 10.325062 10.765290 1.408177 2.833359 0.000000 4.261221 6.262429 5.067116 8.003654 8.690540 6.770222 7.062063 8.227053 3.786711 8.789605 9.994293 2.455473 10.051249 10.598168 2.834861 1.406051 2.456825 0.000000 5.095235 6.621881 5.262547 8.620581 9.249997 7.302657 7.366389 8.642308 4.309021 9.512828 10.615915 2.831519 10.813964 11.314525 2.446145 2.444650 1.416047 1.417072 0.000000 3.245785 2.109628 1.100321 4.533090 4.779364 3.346861 2.545264 3.926580 2.220155 5.810763 6.186700 2.821741 6.977918 7.135431 2.792555 4.188112 4.128523 5.171153 5.147457 0.000000 3.051450 2.125440 1.105601 4.103630 4.832562 2.732185 3.266797 4.457170 2.190825 5.101962 6.232982 2.974743 6.413054 6.892955 3.102196 4.290109 4.446056 5.341014 5.404925 1.783809 0.000000 2.583983 2.098172 2.599939 2.195960 3.474489 1.091156 3.370816 3.891724 2.894743 2.749507 4.670281 4.237234 4.136733 4.921662 5.062594 5.075141 6.387623 6.397558 6.961492 3.658346 2.561872 0.000000 4.151378 2.121303 2.637809 3.906990 3.458666 3.358251 1.090729 2.179576 3.682930 5.339799 4.688582 4.643258 6.170039 5.896367 4.872313 5.802668 6.144926 6.900716 7.048053 2.218934 3.468585 4.216627 0.000000 5.457927 3.398039 4.626438 3.472731 2.200655 3.894675 2.137399 1.093297 5.504408 4.689570 2.779310 6.730479 4.955094 4.169269 7.226067 7.710000 8.535937 8.944680 9.313261 4.588339 5.363015 4.983788 2.507240 0.000000 4.494781 4.083590 5.038862 2.193281 3.489207 2.725193 4.885655 4.662138 5.225838 1.095167 3.956412 6.591768 2.169685 3.453439 7.553555 7.180539 8.850163 8.534824 9.286867 6.028237 5.043465 2.534494 5.943043 5.636617 0.000000 6.620211 4.904073 6.362015 3.474841 2.185407 4.650530 4.137551 2.762679 7.056986 3.956073 1.094835 8.459398 3.459825 2.171492 9.191281 9.280569 10.555030 10.629586 11.209706 6.665146 6.940286 5.624610 4.887699 2.576318 5.051226 0.000000 6.554913 5.847151 7.091819 3.441491 3.941752 4.643061 6.160571 5.375403 7.374062 2.162954 3.446215 8.806339 1.093990 2.188294 9.799027 9.358710 11.132554 10.747214 11.563163 7.945073 7.246267 4.852240 7.244434 6.032282 2.503629 4.350569 0.000000 7.389468 6.146201 7.595322 3.924503 3.439136 5.342362 5.876910 4.674237 8.089604 3.436830 2.163933 9.559666 2.186362 1.094535 10.464418 10.228452 11.840994 11.631384 12.374073 8.187818 7.980776 5.998713 6.836457 4.886090 4.345729 2.500325 2.503658 0.000000 4.071015 4.075642 2.628298 6.391797 6.878345 5.037129 4.750025 6.126834 2.812102 7.495865 8.301892 2.204846 8.785563 9.139034 1.095937 3.467237 2.158325 3.930539 3.429538 2.213132 2.593821 4.924151 4.362716 6.792184 7.456828 8.845515 9.657977 10.217077 0.000000 2.510926 5.032252 4.226383 6.315110 7.064494 5.254032 5.889708 6.839951 2.664931 6.966035 8.264132 2.175274 8.154188 8.738380 3.447704 1.094692 3.927854 2.183426 3.445075 4.674530 4.688003 4.899783 6.012404 7.631371 6.724258 8.959366 8.801066 9.733693 4.365880 0.000000 5.842247 6.482635 5.025023 8.750543 9.266102 7.379471 7.111518 8.484177 4.717852 9.787296 10.683210 3.448202 11.103701 11.507817 2.173306 3.927667 1.094337 3.446999 2.179352 4.606664 4.964756 7.139605 6.613994 9.082132 9.645729 11.208475 11.932463 12.585909 2.479494 5.022180 0.000000 4.919417 7.149949 6.039185 8.728896 9.437452 7.561087 7.943221 9.040618 4.658342 9.424792 10.687844 3.447900 10.649238 11.228975 3.929148 2.171061 3.447304 1.094303 2.181026 6.194716 6.336866 7.155495 7.821380 9.751895 9.129011 11.331040 11.289533 12.234060 5.024770 2.519493 4.349240 0.000000 6.167420 7.703519 6.329477 9.715220 10.337839 8.394265 8.419784 9.703869 5.403916 10.597220 11.702754 3.926492 11.900721 12.406772 3.436226 3.435542 2.178399 2.180722 1.094975 6.160740 6.433284 8.035279 8.051859 10.346237 10.349205 12.282746 12.638536 13.464344 4.327131 4.351240 2.506437 2.510795 0.000000 C17H14NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,17,18,14,13,11,15,16,10,8,7,6,3,5,12,4,9,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:33O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s2;s5s7;s1s3;s4;s5;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s3;s3;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2898594 0.1533504 0.1443841 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8725 LenP2D= 28411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.663733972322 -784.478593868642 0.185140103680 -784.828444146959 -0.349850278317 -784.797195369780 0.031248777179 -784.886793511837 -0.089598142057 -784.926589352638 -0.039795840801 -784.928036474288 -0.001447121650 -784.928621951188 -0.000585476899 -784.928706321624 -0.000084370437 -784.928708773784 -0.000002452160 -784.928803969437 -0.000095195653 -784.928803516578 0.000000452859 -784.928804251363 -0.000000734785 -784.928804306877 -0.000000055514 -784.928804323414 -0.000000016537 -784.928804325443 -0.000000002030 -784.928804325529 -0.000000000086 -784.928804325543 -0.000000000014 -784.928804326 18 7.809723729523e+02 -4.289469147496e+03 1.482289711681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185777. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 9.38D+02 1.52D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 2.06D+02 4.22D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 7.90D-01 1.03D-01. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 2.01D-04 9.76D-04. 73 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 4.40D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 3.81D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.14D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.804 25.047 167.590 12.681 -1.526 108.260 629.192 87.425 380.775 45.503 -4.051 208.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.100S 2017-05-18T11:15:30.000+02:00 -18.89413 -14.24782 -10.12972 -10.12056 -10.10802 -10.10395 -10.08041 -10.08000 -10.07230 -10.05526 -10.05257 -10.05033 -10.04915 -10.04341 -10.03584 -10.02599 -10.02571 -10.02322 -10.01981 -1.09962 -1.07628 -0.94062 -0.89999 -0.88706 -0.87084 -0.83490 -0.82231 -0.80259 -0.79432 -0.75603 -0.72960 -0.70412 -0.69330 -0.66594 -0.63732 -0.63620 -0.62444 -0.61327 -0.59619 -0.57150 -0.56948 -0.56258 -0.54713 -0.54485 -0.52574 -0.52390 -0.52176 -0.51836 -0.50212 -0.49811 -0.49140 -0.48769 -0.47374 -0.46420 -0.45458 -0.44480 -0.43457 -0.42904 -0.42208 -0.41571 -0.39142 -0.35651 -0.35020 -0.34655 -0.34465 -0.24618 -0.22420 -0.21286 -0.16351 -0.15429 -0.12415 -0.12014 -0.08586 -0.05372 -0.04011 -0.02694 -0.02103 -0.02056 -0.01299 -0.01121 -0.00639 0.00511 0.00983 0.01177 0.02178 0.03021 0.03718 0.03930 0.05214 0.05930 0.06405 0.07350 0.08499 0.08914 0.09451 0.10005 0.10708 0.11026 0.12021 0.13026 0.13863 0.14170 0.14696 0.15039 0.16085 0.16550 0.17582 0.18095 0.18186 0.18784 0.20048 0.20260 0.20874 0.21907 0.22021 0.22340 0.22700 0.22918 0.23874 0.24583 0.24946 0.25412 0.25678 0.25996 0.26714 0.26882 0.27231 0.27941 0.28577 0.28687 0.29151 0.29559 0.30598 0.31020 0.31732 0.33120 0.34044 0.35041 0.36115 0.36527 0.36769 0.37800 0.38662 0.39457 0.41850 0.42598 0.43998 0.46536 0.46945 0.48666 0.49222 0.49537 0.50904 0.52457 0.53851 0.55032 0.56291 0.57852 0.59208 0.61496 0.63413 0.64260 0.67328 0.69377 0.71419 0.73056 0.75203 0.77284 0.78367 0.79488 0.80677 0.81795 0.83159 0.84383 0.84542 0.86728 0.87379 0.89094 0.89664 0.93033 0.94953 0.96172 0.97899 1.02535 1.02668 1.03712 1.04907 1.08059 1.08866 1.13332 1.15910 1.17035 1.19556 1.24204 1.25386 1.33301 1.34957 1.38084 1.55020 22.13221 22.19269 22.31959 22.37194 22.37950 22.42572 22.43430 22.43654 22.47166 22.47938 22.52314 22.55767 22.55920 22.56820 22.57097 22.62685 22.65598 31.30085 41.41053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.193474 -0.069597 -0.502496 0.333380 0.382072 -0.239835 -0.173972 -0.313538 0.136222 -0.346736 -0.366451 0.299766 -0.213269 -0.198194 -0.317245 -0.321897 -0.237128 -0.214475 -0.199968 0.259429 0.295885 0.307237 0.273932 0.273869 0.261424 0.265793 0.267207 0.266418 0.232174 0.283799 0.252905 0.257950 0.258811 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.193474 -0.069597 0.052819 0.333380 0.382072 0.067402 0.099959 -0.039669 0.136222 -0.085313 -0.100658 0.299766 0.053938 0.068223 -0.085071 -0.038098 0.015777 0.043476 0.058844 1.00000 -1.09697572e+00 1.14138176e+00 6.43671597e-01 3.46804439e+02 2.50471696e+01 1.67589817e+02 1.26809210e+01 -1.52645980e+00 1.08260221e+02 -6.2238 -1.3056 -0.0009 -0.0008 -0.0005 8.7937 23.2050 35.9293 41.6601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0827 35.9233 41.6484 74.4636 131.3462 146.1419 156.9372 184.0632 273.7627 275.8637 331.2022 393.1617 395.6856 407.8815 420.0141 442.7763 478.4593 487.5414 498.2190 521.6587 566.9355 609.8436 617.5025 631.2106 662.3836 688.0801 738.6108 757.0008 768.8153 771.9353 774.3901 795.0390 825.3749 851.4250 882.4256 891.9857 910.5807 936.2655 954.6482 962.8680 967.8533 987.8274 988.0002 993.3372 997.9334 1019.6632 1021.0363 1023.4701 1026.4217 1096.0122 1130.8115 1154.1236 1184.3439 1187.6639 1190.4373 1198.3577 1212.0401 1244.4246 1249.3648 1277.0526 1286.1622 1292.8751 1327.0683 1391.1940 1394.6415 1401.1068 1435.3580 1439.8081 1449.4944 1470.4131 1473.2380 1487.1551 1514.5070 1564.8361 1567.7726 1594.2580 1608.0334 1610.6272 1637.1927 3025.0335 3111.1631 3136.4872 3149.5686 3149.8250 3153.5868 3159.6305 3168.4878 3170.0813 3175.2762 3181.6269 3183.6955 3198.5701 3208.3177 5.7282 3.8722 5.5647 5.2778 4.8007 5.5637 5.3531 3.7731 3.1542 4.7407 5.8099 2.7669 3.0090 3.0293 3.7985 7.0474 2.6342 4.0223 5.3409 6.2587 2.8445 6.3112 4.9474 4.5772 5.3272 1.7951 5.4322 1.6219 4.0632 1.8535 2.1742 3.4363 1.4099 1.2588 1.4222 4.3136 1.6067 1.8401 2.5568 1.4109 2.7746 5.1633 1.4569 2.7750 1.4713 1.3853 1.3739 2.2667 2.0937 1.6023 2.1058 1.8410 1.0689 1.3802 1.0805 1.1570 1.2253 2.3871 1.9333 1.8068 1.6250 1.6854 1.3403 1.5267 7.7977 3.8689 4.6571 2.3150 1.5481 1.9266 2.4344 1.7603 3.7176 6.0251 6.2353 6.8901 5.3792 6.1581 5.9545 1.0640 1.0999 1.0879 1.0888 1.0880 1.0905 1.0916 1.0959 1.0967 1.0912 1.1017 1.1006 1.0949 1.0994 0.0018 0.0029 0.0057 0.0172 0.0488 0.0700 0.0777 0.0753 0.1393 0.2126 0.3755 0.2520 0.2776 0.2969 0.3948 0.8140 0.3553 0.5633 0.7811 1.0035 0.5387 1.3829 1.1115 1.0745 1.3771 0.5007 1.7461 0.5476 1.4150 0.6507 0.7682 1.2797 0.5659 0.5376 0.6525 2.0221 0.7849 0.9504 1.3729 0.7707 1.5313 2.9685 0.8379 1.6132 0.8633 0.8486 0.8439 1.3989 1.2996 1.1340 1.5865 1.4448 0.8834 1.1470 0.9022 0.9790 1.0605 2.1780 1.7779 1.7362 1.5838 1.6598 1.3908 1.7409 8.9359 4.4749 5.6531 2.8275 1.9164 2.4542 3.1131 2.2937 5.0240 8.6926 9.0297 10.3179 8.1952 9.4121 9.4036 5.7367 6.2726 6.3058 6.3633 6.3598 6.3897 6.4209 6.4825 6.4934 6.4823 6.5708 6.5726 6.5997 6.6676 0.5819 0.2772 1.3600 5.3995 0.9730 2.2132 7.3521 2.2741 1.7632 0.7196 14.2403 0.1253 0.8021 0.7189 2.8636 0.2741 24.2116 12.2115 14.9225 5.2879 9.6662 1.3397 0.9721 2.1700 29.8843 50.2604 0.1321 28.3820 3.6004 21.6631 29.7371 38.8066 53.9208 1.6772 22.7406 2.1410 5.1575 21.8834 40.8658 4.1752 1.4664 16.8394 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